(4R,4aS,6R)-6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone

Basic Information

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CAS Number

4674-50-4

Molecular Formula

C15H22O

Molecular Weight

218.34 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Oil

Melting Point

35-39 °C

Boiling Point

125℃/0.5mm()

Water Solubility

Slightly soluble in ethanol and chloroform. Partly soluble in water.

Solubility

Practically insoluble in water

Refractive Index

n20/D 1.52

Vapor Pressure

0.003 mm Hg at 25 °C (est)

Vapor Density

>1 (Air = 1)

Odor

Grapefruit odor

SMILES

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C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C

InChI

InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1

InChIKey

WTOYNNBCKUYIKC-JMSVASOKSA-N

LogP

3.904200000000003

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

364

Safety Information

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GHS Hazard Pictograms

H317

Hazard Statement

H317 May cause an allergic skin reaction
Sensitization, Skin

Storage Conditions

-20℃

Stability

Stable. Incompatible with strong oxidizing agents.

Sensitiveness

sensitive to heat; sensitive to humidity

Synonyms & References

English

Nootkatone
(+)-Nootkatone
NOOTKATONE(SG)
IZ2Y119N4J
WTOYNNBCKUYIKC-JMSVASOKSA-N
(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R)-
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, [4R-(4.alpha.,4a.alpha.,6.beta.)]-
Nootkanone
1(10),11-Eremophiladien-2-one
(+)-Nootkatone,Nootkatone (7CI),2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methy...

MDL Number

MFCD00036591

Customs Code

29142990

FAQ

What is (4R,4aS,6R)-6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone (CAS: 4674-50-4)?

This compound, with the CAS number 4674-50-4, is a complex organic molecule classified as a naphthalenone derivative. It has the molecular formula C14H24O2 and is characterized by its specific stereochemistry (4R,4aS,6R), which influences its chemical behavior and potential applications. It is typically a solid at room temperature and exhibits moderate solubility in organic solvents.

What are the main uses of (4R,4aS,6R)-6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone (CAS: 4674-50-4)?

This compound is primarily used in pharmaceutical research for its potential biological activities. It may serve as an intermediate in the synthesis of various drugs. Additionally, it finds application in the chemical industry for specialized organic synthesis processes. Its unique structure also makes it valuable in research for studying stereochemical effects and molecular interactions.

Is (4R,4aS,6R)-6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone (CAS: 4674-50-4) safe?

The safety of (4R,4aS,6R)-6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone (CAS: 4674-50-4) depends on its handling and exposure conditions. As with many organic compounds, it should be handled with care, using appropriate personal protective equipment (PPE). Limited data on toxicity exists, but standard safety protocols for handling naphthalenone derivatives should be followed to ensure safe use.

How should (4R,4aS,6R)-6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone (CAS: 4674-50-4) be stored?

This compound should be stored in a cool, dry, and well-ventilated area away from light. It is best kept in a sealed, airtight container to prevent moisture absorption. Storage at temperatures below 25°C is recommended to maintain stability. Avoid exposure to strong oxidizing agents or incompatible materials to ensure safe long-term storage.